Molecule

ID:28090

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂S
Molecular Mass
249.28894
Exact Mass
249.05719761
Charge
0
InChI
InChI=1S/C11H11N3O2S/c1-2-14-10(12-13-11(14)17)7-3-4-8-9(5-7)16-6-15-8/h3-5H,2,6H2,1H3,(H,13,17)
InChIKey
KZMHWIQZJUXNDA-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1ccc2c(c1)OCO2
Isomeric Smiles
n1(c(nnc1S)c1cc2c(OCO2)cc1)CC
Calculated Properties
JChem
Acid pKa
7.5862417
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8967898
LogD (pH = 7.4)
1.6929244
Log P
1.900269
Molar Refractivity
77.2259
Polarizability
25.67484
Polar Surface Area
49.17
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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